(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C24H34N4O3 — CID 66995328

IUPAC(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESC[C@@H](C(=O)N[C@H]1C/C=C\C[C@H]2CC[C@@H](C(=O)NCCc3ccccc3)N2C1=O)N(C)C
InChIInChI=1S/C24H34N4O3/c1-17(27(2)3)22(29)26-20-12-8-7-11-19-13-14-21(28(19)24(20)31)23(30)25-16-15-18-9-5-4-6-10-18/h4-10,17,19-21H,11-16H2,1-3H3,(H,25,30)(H,26,29)/b8-7-/t17-,19-,20-,21-/m0/s1
InChIKeyGCBGRKALMRTLED-LHRLRWLCSA-N
MW426.56 g/mol
LogP1.49
Rot. Bonds7

About (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 66995328) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
PubChem CID66995328
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
SMILESC[C@@H](C(=O)N[C@H]1C/C=C\C[C@H]2CC[C@@H](C(=O)NCCc3ccccc3)N2C1=O)N(C)C
InChIInChI=1S/C24H34N4O3/c1-17(27(2)3)22(29)26-20-12-8-7-11-19-13-14-21(28(19)24(20)31)23(30)25-16-15-18-9-5-4-6-10-18/h4-10,17,19-21H,11-16H2,1-3H3,(H,25,30)(H,26,29)/b8-7-/t17-,19-,20-,21-/m0/s1
InChIKeyGCBGRKALMRTLED-LHRLRWLCSA-N
XLogP1.49
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The IUPAC name of (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 66995328) is (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.
What is the SMILES notation for (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The canonical SMILES for (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is C[C@@H](C(=O)N[C@H]1C/C=C\C[C@H]2CC[C@@H](C(=O)NCCc3ccccc3)N2C1=O)N(C)C.
What is the InChIKey of (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
The InChIKey is GCBGRKALMRTLED-LHRLRWLCSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-17(27(2)3)22(29)26-20-12-8-7-11-19-13-14-21(28(19)24(20)31)23(30)25-16-15-18-9-5-4-6-10-18/h4-10,17,19-21H,11-16H2,1-3H3,(H,25,30)(H,26,29)/b8-7-/t17-,19-,20-,21-/m0/s1.
What are the key properties of (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?
(3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8Z,10aR)-6-[[(2S)-2-(dimethylamino)propanoyl]amino]-5-oxo-N-(2-phenylethyl)-2,3,6,7,10,10a-hexahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 66995328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).